2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone

C22H18BrFN2O — CID 157165928

IUPAC2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
SMILESC/C=C(/c1ccc(Br)cc1)c1ccc(CC(=O)c2cncc(F)c2C)nc1
InChIInChI=1S/C22H18BrFN2O/c1-3-19(15-4-7-17(23)8-5-15)16-6-9-18(26-11-16)10-22(27)20-12-25-13-21(24)14(20)2/h3-9,11-13H,10H2,1-2H3/b19-3-
InChIKeyHVLPRYWWTUWOCM-OQOIWIOPSA-N
MW425.30 g/mol
LogP5.56
Rot. Bonds5

About 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone

2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone (PubChem CID 157165928) has the molecular formula C22H18BrFN2O and a molecular weight of 425.30 g/mol. Its IUPAC name is 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
PubChem CID157165928
Molecular FormulaC22H18BrFN2O
Molecular Weight425.30 g/mol
Exact Mass424.06
IUPAC Name2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone
SMILESC/C=C(/c1ccc(Br)cc1)c1ccc(CC(=O)c2cncc(F)c2C)nc1
InChIInChI=1S/C22H18BrFN2O/c1-3-19(15-4-7-17(23)8-5-15)16-6-9-18(26-11-16)10-22(27)20-12-25-13-21(24)14(20)2/h3-9,11-13H,10H2,1-2H3/b19-3-
InChIKeyHVLPRYWWTUWOCM-OQOIWIOPSA-N
XLogP5.56
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone with MolForge

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Related Compounds

2-(4-bromophenyl)-1-(1-pentyl-1H-indol-3-yl)ethanone
CID 44397610
Methanone, (4-bromophenyl)-4-pyridinyl-
CID 766506
3-Bromo-5-(4-methylbenzoyl)pyridine
CID 2055944
(4-Fluorophenyl)[6-(4-fluorophenyl)-3-pyridinyl]methanone
CID 1485789
(E)-1-(3-bromophenyl)-3-pyridin-2-ylprop-2-en-1-one
CID 13606099
3-bromo-5-[6-(4-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529364
3-bromo-5-[6-(2-fluorophenyl)-3-pyridinyl]-2,6-dimethyl-1H-pyridin-4-one
CID 44529365
4-Bromophenyl 3-pyridyl ketone
CID 84519
6-[(2-Acetyl-5-bromophenyl)amino]quinoline-5,8-dione
CID 379706
2-[2-(4-Bromophenyl)-2-oxoethyl]-1-methylpyridiniumiodide
CID 9888248
1,5-Bis(4-bromophenyl)-3-(3-pyridinyl)-1,5-pentanedione
CID 2731713
1-[2-(4-Bromophenyl)-2-oxoethyl]-2,3-dimethylpyridinium bromide
CID 2841483

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The IUPAC name of 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone (CID 157165928) is 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone.
What is the SMILES notation for 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The canonical SMILES for 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone is C/C=C(/c1ccc(Br)cc1)c1ccc(CC(=O)c2cncc(F)c2C)nc1.
What is the InChIKey of 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
The InChIKey is HVLPRYWWTUWOCM-OQOIWIOPSA-N. The full InChI is InChI=1S/C22H18BrFN2O/c1-3-19(15-4-7-17(23)8-5-15)16-6-9-18(26-11-16)10-22(27)20-12-25-13-21(24)14(20)2/h3-9,11-13H,10H2,1-2H3/b19-3-.
What are the key properties of 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone?
2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone has a molecular weight of 425.30 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(Z)-1-(4-bromophenyl)prop-1-enyl]-2-pyridinyl]-1-(5-fluoro-4-methyl-3-pyridinyl)ethanone is sourced from PubChem (CID 157165928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).